2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one

C19H28F2N2O2 — CID 126551372

IUPAC2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one
SMILESCC1=C(/C=C/C(=O)N2CCN(C(=O)C(C)(F)F)CC2)C(C)(C)CCC1
InChIInChI=1S/C19H28F2N2O2/c1-14-6-5-9-18(2,3)15(14)7-8-16(24)22-10-12-23(13-11-22)17(25)19(4,20)21/h7-8H,5-6,9-13H2,1-4H3/b8-7+
InChIKeyFLCCLGVFTJMEIM-BQYQJAHWSA-N
MW354.44 g/mol
LogP3.40
Rot. Bonds3

About 2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one

2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one (PubChem CID 126551372) has the molecular formula C19H28F2N2O2 and a molecular weight of 354.44 g/mol. Its IUPAC name is 2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one
PubChem CID126551372
Molecular FormulaC19H28F2N2O2
Molecular Weight354.44 g/mol
Exact Mass354.21
IUPAC Name2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one
SMILESCC1=C(/C=C/C(=O)N2CCN(C(=O)C(C)(F)F)CC2)C(C)(C)CCC1
InChIInChI=1S/C19H28F2N2O2/c1-14-6-5-9-18(2,3)15(14)7-8-16(24)22-10-12-23(13-11-22)17(25)19(4,20)21/h7-8H,5-6,9-13H2,1-4H3/b8-7+
InChIKeyFLCCLGVFTJMEIM-BQYQJAHWSA-N
XLogP3.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one (CID 126551372) is 2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one is CC1=C(/C=C/C(=O)N2CCN(C(=O)C(C)(F)F)CC2)C(C)(C)CCC1.
What is the InChIKey of 2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one?
The InChIKey is FLCCLGVFTJMEIM-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H28F2N2O2/c1-14-6-5-9-18(2,3)15(14)7-8-16(24)22-10-12-23(13-11-22)17(25)19(4,20)21/h7-8H,5-6,9-13H2,1-4H3/b8-7+.
What are the key properties of 2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one?
2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one has a molecular weight of 354.44 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 126551372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).